1,2,3,4,5,8-hexadeuterio-6-(2,3,5,6-tetradeuterio-4-methylphenyl)naphthalene

C17H14 — CID 176595393

IUPAC1,2,3,4,5,8-hexadeuterio-6-(2,3,5,6-tetradeuterio-4-methylphenyl)naphthalene
SMILES[2H]c1c([2H])c(-c2cc([2H])c3c([2H])c([2H])c([2H])c([2H])c3c2[2H])c([2H])c([2H])c1C
InChIInChI=1S/C17H14/c1-13-6-8-15(9-7-13)17-11-10-14-4-2-3-5-16(14)12-17/h2-12H,1H3/i2D,3D,4D,5D,6D,7D,8D,9D,10D,12D
InChIKeyZXXGUXICWKNYJD-KBFDYQLKSA-N
MW228.36 g/mol
LogP4.82
Rot. Bonds1

About 1,2,3,4,5,8-hexadeuterio-6-(2,3,5,6-tetradeuterio-4-methylphenyl)naphthalene

1,2,3,4,5,8-hexadeuterio-6-(2,3,5,6-tetradeuterio-4-methylphenyl)naphthalene (PubChem CID 176595393) has the molecular formula C17H14 and a molecular weight of 228.36 g/mol. Its IUPAC name is 1,2,3,4,5,8-hexadeuterio-6-(2,3,5,6-tetradeuterio-4-methylphenyl)naphthalene.

Molecular Properties

Compound Name1,2,3,4,5,8-hexadeuterio-6-(2,3,5,6-tetradeuterio-4-methylphenyl)naphthalene
PubChem CID176595393
Molecular FormulaC17H14
Molecular Weight228.36 g/mol
Exact Mass228.17
IUPAC Name1,2,3,4,5,8-hexadeuterio-6-(2,3,5,6-tetradeuterio-4-methylphenyl)naphthalene
SMILES[2H]c1c([2H])c(-c2cc([2H])c3c([2H])c([2H])c([2H])c([2H])c3c2[2H])c([2H])c([2H])c1C
InChIInChI=1S/C17H14/c1-13-6-8-15(9-7-13)17-11-10-14-4-2-3-5-16(14)12-17/h2-12H,1H3/i2D,3D,4D,5D,6D,7D,8D,9D,10D,12D
InChIKeyZXXGUXICWKNYJD-KBFDYQLKSA-N
XLogP4.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1,2,3,4,5,6,8-heptadeuterio-7-(1,3,4,5-tetradeuterionaphthalen-2-yl)naphthalene
CID 175835765
1,2,3,4,5,6,7,8-octadeuterio-9-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-10-(2,3,5,6,7,8-hexadeuterionaphthalen-1-yl)anthracene
CID 162480139
1,2,3,4,5,6,7,10-octadeuterio-9-[1,2,3,4,6,7,8-heptadeuterio-10-[2,3,5,6-tetradeuterio-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenanthrene
CID 166571648
9-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracene
CID 162507875
1,2,3,4,5,6,8,9,10-nonadeuterio-7-[1,2,3,4,6,7,8-heptadeuterio-10-[2,3,5,6-tetradeuterio-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]anthracen-9-yl]phenanthrene
CID 166571677
1,2,3,4,5,6,7,8-octadeuterio-9-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-10-[2,3,6-trideuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracene
CID 53245975
1,2,3,4,5,6,7,8-octadeuterio-9-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-10-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]anthracene
CID 153474296
1,2,4,5-tetradeuterio-3-methyl-6-(3-phenylphenyl)benzene
CID 167419837
1,2,3,4,5,8-hexadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-9-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)anthracene
CID 167419015
1,2,3,4,5,6,7,8-octadeuterio-9-[4-[2,4,5,6,7,8-hexadeuterio-3-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)naphthalen-1-yl]phenyl]-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene
CID 176646962
1,2,3,4,5,6,8-heptadeuterio-9-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-10-[4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]-7-phenylanthracene
CID 155641783
1,2,3,4-tetradeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,5,6-tetradeuterio-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzofuran
CID 164737898

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,8-hexadeuterio-6-(2,3,5,6-tetradeuterio-4-methylphenyl)naphthalene?
The IUPAC name of 1,2,3,4,5,8-hexadeuterio-6-(2,3,5,6-tetradeuterio-4-methylphenyl)naphthalene (CID 176595393) is 1,2,3,4,5,8-hexadeuterio-6-(2,3,5,6-tetradeuterio-4-methylphenyl)naphthalene.
What is the SMILES notation for 1,2,3,4,5,8-hexadeuterio-6-(2,3,5,6-tetradeuterio-4-methylphenyl)naphthalene?
The canonical SMILES for 1,2,3,4,5,8-hexadeuterio-6-(2,3,5,6-tetradeuterio-4-methylphenyl)naphthalene is [2H]c1c([2H])c(-c2cc([2H])c3c([2H])c([2H])c([2H])c([2H])c3c2[2H])c([2H])c([2H])c1C.
What is the InChIKey of 1,2,3,4,5,8-hexadeuterio-6-(2,3,5,6-tetradeuterio-4-methylphenyl)naphthalene?
The InChIKey is ZXXGUXICWKNYJD-KBFDYQLKSA-N. The full InChI is InChI=1S/C17H14/c1-13-6-8-15(9-7-13)17-11-10-14-4-2-3-5-16(14)12-17/h2-12H,1H3/i2D,3D,4D,5D,6D,7D,8D,9D,10D,12D.
What are the key properties of 1,2,3,4,5,8-hexadeuterio-6-(2,3,5,6-tetradeuterio-4-methylphenyl)naphthalene?
1,2,3,4,5,8-hexadeuterio-6-(2,3,5,6-tetradeuterio-4-methylphenyl)naphthalene has a molecular weight of 228.36 g/mol, XLogP of 4.82, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,8-hexadeuterio-6-(2,3,5,6-tetradeuterio-4-methylphenyl)naphthalene is sourced from PubChem (CID 176595393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).